Information card for entry 2021635

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ-4-nitrophthalato-κ^2^<i>O</i>^1^:<i>O</i>^2^] trihydrate]
• Formula: C20 H17 Cu N3 O9
• Calculated formula: C20 H17 Cu N3 O9
• SMILES: [Cu]1([n]2c3c4[n]1cccc4ccc3ccc2)(OC(=O)c1c(ccc(N(=O)=O)c1)C(=O)[O-])OC(=O)c1c(C(=O)O[Cu]2[n]3c4c5[n]2cccc5ccc4ccc3)cc(N(=O)=O)cc1.O.O.O.O.O.O
• Title of publication: Understanding metal‒ligand interactions in coordination polymers using Hirshfeld surface analysis
• Authors of publication: Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 16.6652 ± 0.0012 Å
• b: 6.6975 ± 0.0003 Å
• c: 18.6763 ± 0.0012 Å
• α: 90°
• β: 105.963 ± 0.007°
• γ: 90°
• Cell volume: 2004.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes